[QE-users] How to decide q1, q2, and q3?? turbo_eels.x

[Iurii Timrov]

Dear Akhil,


First you need to decide |q| and the direction of q. Say you want q = 0.15 A^{-1} along [100] for diamond. Then you need to specify it as q = (2*pi/a) (q1, q2, q3), where a is the lattice parameter in A. By doing some math you can easily determine the values of q1, q2, and q3.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
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From: users <users-bounces at lists.quantum-espresso.org> on behalf of Akhil g.nair via users <users at lists.quantum-espresso.org>
Sent: Tuesday, September 5, 2023 7:12:47 AM
To: Quantum ESPRESSO Users Forum
Subject: [QE-users] How to decide q1, q2, and q3?? turbo_eels.x

Dear Sir/Madam,

Please help me decide how we should fix the q1, q2, and q3 of the transferred momentum Q while using turbo_eels.x? I know that it should be in units of 2pi/a. So, in that case, whether q1 = 2pi/a, q2 = 2pi/b, and q3 = 2pi/c? And a, b, and c should be angstroms or alat units???


Regards
Akhil
HBNI, India
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